PubChemLite - (3beta,5alpha,6alpha,7beta,14alpha,22e,24r)-5,6-epoxyergosta-8,22-diene-3,7,14-triol (C28H44O4)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)/C=C/C(C)C1CCC2(C1(CCC3=C2C(C4C5(C3(CCC(C5)O)C)O4)O)C)O

InChI

InChI=1S/C28H44O4/c1-16(2)17(3)7-8-18(4)20-11-14-27(31)22-21(10-13-25(20,27)5)26(6)12-9-19(29)15-28(26)24(32-28)23(22)30/h7-8,16-20,23-24,29-31H,9-15H2,1-6H3/b8-7+

InChIKey

PEFVSALFOVYKAA-BQYQJAHWSA-N

Compound name

15-[(E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-1(11)-ene-5,10,12-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	445.33125	206.2
[M+Na]+	467.31319	214.3
[M+NH4]+	462.35779	219.2
[M+K]+	483.28713	205.5
[M-H]-	443.31669	215.4
[M+Na-2H]-	465.29864	209.7
[M]+	444.32342	211.7
[M]-	444.32452	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.33125

206.2

[M+Na]+

467.31319

214.3

[M+NH4]+

462.35779

219.2

[M+K]+

483.28713

205.5

[M-H]-

443.31669

215.4

[M+Na-2H]-

465.29864

209.7

[M]+

444.32342

211.7

[M]-

444.32452

211.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3beta,5alpha,6alpha,7beta,14alpha,22e,24r)-5,6-epoxyergosta-8,22-diene-3,7,14-triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe